USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -160:sc= 0 (180deg=-0.521) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -3.03! F(o=-3.8,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -137:sc= -0.908 (180deg=-1.56!) USER MOD Single : A 14 ASN : amide:sc= -0.495 K(o=-0.49,f=-2.4!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.861 F(o=-2.7!,f=-0.86) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -7.56! C(o=-7.6!,f=-8.3!) USER MOD Single : A 27 ASN :FLIP amide:sc= -4.06! C(o=-4.6!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.672 7.106 0.566 1.00 0.00 N ATOM 2 CA VAL A 1 11.653 7.182 -0.507 1.00 0.00 C ATOM 3 C VAL A 1 12.028 5.722 -0.550 1.00 0.00 C ATOM 4 O VAL A 1 11.788 5.062 -1.566 1.00 0.00 O ATOM 5 CB VAL A 1 12.892 8.112 -0.368 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.728 7.975 0.996 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.817 7.926 -1.606 1.00 0.00 C ATOM 0 H1 VAL A 1 10.051 7.940 0.528 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.101 6.244 0.454 1.00 0.00 H new ATOM 0 H3 VAL A 1 11.162 7.080 1.483 1.00 0.00 H new ATOM 0 HA VAL A 1 11.238 7.654 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 1 12.491 9.124 -0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.567 8.671 0.980 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.082 8.205 1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 1 14.103 6.956 1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.686 8.577 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.145 6.888 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.268 8.183 -2.512 1.00 0.00 H new ATOM 18 N GLY A 2 12.612 5.301 0.598 1.00 0.00 N ATOM 19 CA GLY A 2 12.683 3.871 0.878 1.00 0.00 C ATOM 20 C GLY A 2 11.322 3.346 1.265 1.00 0.00 C ATOM 21 O GLY A 2 11.184 3.092 2.459 1.00 0.00 O ATOM 0 H GLY A 2 13.020 5.909 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.049 3.339 -0.000 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.394 3.686 1.683 1.00 0.00 H new ATOM 25 N CYS A 3 10.333 3.220 0.291 1.00 0.00 N ATOM 26 CA CYS A 3 8.944 2.898 0.695 1.00 0.00 C ATOM 27 C CYS A 3 8.612 1.612 -0.061 1.00 0.00 C ATOM 28 O CYS A 3 9.030 1.498 -1.179 1.00 0.00 O ATOM 29 CB CYS A 3 7.888 3.936 0.208 1.00 0.00 C ATOM 30 SG CYS A 3 6.180 3.409 0.499 1.00 0.00 S ATOM 0 H CYS A 3 10.482 3.333 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 3 8.901 2.856 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.060 4.885 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.029 4.115 -0.858 1.00 0.00 H new ATOM 35 N GLU A 4 7.843 0.714 0.626 1.00 0.00 N ATOM 36 CA GLU A 4 7.684 -0.659 0.074 1.00 0.00 C ATOM 37 C GLU A 4 6.897 -1.594 1.031 1.00 0.00 C ATOM 38 O GLU A 4 5.834 -2.102 0.666 1.00 0.00 O ATOM 39 CB GLU A 4 9.084 -1.236 -0.263 1.00 0.00 C ATOM 40 CG GLU A 4 9.513 -0.573 -1.597 1.00 0.00 C ATOM 41 CD GLU A 4 10.909 -0.985 -1.940 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.023 -2.048 -2.542 1.00 0.00 O ATOM 43 OE2 GLU A 4 11.900 -0.218 -1.635 1.00 0.00 O ATOM 0 H GLU A 4 7.356 0.900 1.503 1.00 0.00 H new ATOM 0 HA GLU A 4 7.090 -0.598 -0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.798 -1.014 0.530 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.045 -2.321 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.831 -0.866 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.455 0.512 -1.510 1.00 0.00 H new ATOM 50 N GLU A 5 7.418 -1.748 2.257 1.00 0.00 N ATOM 51 CA GLU A 5 6.576 -2.411 3.264 1.00 0.00 C ATOM 52 C GLU A 5 5.303 -1.571 3.467 1.00 0.00 C ATOM 53 O GLU A 5 4.153 -2.087 3.357 1.00 0.00 O ATOM 54 CB GLU A 5 7.265 -2.806 4.648 1.00 0.00 C ATOM 55 CG GLU A 5 8.299 -3.962 4.481 1.00 0.00 C ATOM 56 CD GLU A 5 8.898 -4.620 5.750 1.00 0.00 C ATOM 57 OE1 GLU A 5 9.902 -4.135 6.287 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.285 -5.659 6.129 1.00 0.00 O ATOM 0 H GLU A 5 8.345 -1.449 2.561 1.00 0.00 H new ATOM 0 HA GLU A 5 6.344 -3.393 2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.764 -1.932 5.066 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.498 -3.107 5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.822 -4.748 3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.128 -3.579 3.886 1.00 0.00 H new ATOM 65 N CYS A 6 5.355 -0.263 3.530 1.00 0.00 N ATOM 66 CA CYS A 6 4.100 0.537 3.765 1.00 0.00 C ATOM 67 C CYS A 6 2.849 0.101 3.043 1.00 0.00 C ATOM 68 O CYS A 6 1.845 -0.172 3.659 1.00 0.00 O ATOM 69 CB CYS A 6 4.407 2.048 3.691 1.00 0.00 C ATOM 70 SG CYS A 6 2.813 2.779 4.220 1.00 0.00 S ATOM 0 H CYS A 6 6.207 0.289 3.430 1.00 0.00 H new ATOM 0 HA CYS A 6 3.797 0.300 4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.226 2.332 4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.686 2.360 2.685 1.00 0.00 H new ATOM 75 N PRO A 7 2.797 -0.027 1.689 1.00 0.00 N ATOM 76 CA PRO A 7 1.510 -0.437 1.112 1.00 0.00 C ATOM 77 C PRO A 7 1.052 -1.856 1.446 1.00 0.00 C ATOM 78 O PRO A 7 -0.109 -2.150 1.539 1.00 0.00 O ATOM 79 CB PRO A 7 1.754 -0.313 -0.459 1.00 0.00 C ATOM 80 CG PRO A 7 3.321 -0.457 -0.517 1.00 0.00 C ATOM 81 CD PRO A 7 3.915 0.250 0.695 1.00 0.00 C ATOM 0 HA PRO A 7 0.714 0.187 1.520 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.244 -1.096 -1.021 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.410 0.641 -0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.605 -1.509 -0.519 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.708 -0.021 -1.438 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.871 -0.173 1.005 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.077 1.315 0.526 1.00 0.00 H new ATOM 89 N MET A 8 1.977 -2.829 1.631 1.00 0.00 N ATOM 90 CA MET A 8 1.716 -4.239 1.970 1.00 0.00 C ATOM 91 C MET A 8 0.574 -4.269 2.953 1.00 0.00 C ATOM 92 O MET A 8 -0.517 -4.727 2.705 1.00 0.00 O ATOM 93 CB MET A 8 3.036 -4.972 2.400 1.00 0.00 C ATOM 94 CG MET A 8 2.797 -6.453 2.760 1.00 0.00 C ATOM 95 SD MET A 8 2.073 -7.460 1.402 1.00 0.00 S ATOM 96 CE MET A 8 1.786 -9.001 2.356 1.00 0.00 C ATOM 0 H MET A 8 2.975 -2.636 1.542 1.00 0.00 H new ATOM 0 HA MET A 8 1.393 -4.822 1.107 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.763 -4.911 1.590 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.471 -4.458 3.257 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.745 -6.899 3.060 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.135 -6.502 3.624 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.343 -9.755 1.705 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.735 -9.370 2.745 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.109 -8.795 3.185 1.00 0.00 H new ATOM 106 N HIS A 9 0.833 -3.712 4.175 1.00 0.00 N ATOM 107 CA HIS A 9 -0.115 -3.906 5.270 1.00 0.00 C ATOM 108 C HIS A 9 -1.542 -3.822 4.920 1.00 0.00 C ATOM 109 O HIS A 9 -2.315 -4.527 5.490 1.00 0.00 O ATOM 110 CB HIS A 9 0.198 -2.907 6.442 1.00 0.00 C ATOM 111 CG HIS A 9 -0.787 -1.806 6.318 1.00 0.00 C ATOM 112 ND1 HIS A 9 -1.885 -1.821 7.113 1.00 0.00 N flip ATOM 113 CD2 HIS A 9 -0.828 -0.798 5.466 1.00 0.00 C flip ATOM 114 CE1 HIS A 9 -2.569 -0.656 6.609 1.00 0.00 C flip ATOM 115 NE2 HIS A 9 -1.911 -0.127 5.674 1.00 0.00 N flip ATOM 0 H HIS A 9 1.656 -3.154 4.402 1.00 0.00 H new ATOM 0 HA HIS A 9 0.038 -4.942 5.573 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.110 -3.401 7.409 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.217 -2.528 6.369 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.080 -0.573 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.514 -0.288 6.981 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -2.192 0.707 5.158 1.00 0.00 H new ATOM 123 N CYS A 10 -1.961 -2.868 4.037 1.00 0.00 N ATOM 124 CA CYS A 10 -3.378 -2.641 3.693 1.00 0.00 C ATOM 125 C CYS A 10 -4.135 -3.836 3.281 1.00 0.00 C ATOM 126 O CYS A 10 -5.357 -3.751 3.258 1.00 0.00 O ATOM 127 CB CYS A 10 -3.345 -1.796 2.428 1.00 0.00 C ATOM 128 SG CYS A 10 -2.854 -0.051 2.648 1.00 0.00 S ATOM 0 H CYS A 10 -1.319 -2.242 3.551 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.852 -2.226 4.582 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.657 -2.261 1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.335 -1.820 1.972 1.00 0.00 H new ATOM 133 N LYS A 11 -3.487 -4.991 2.954 1.00 0.00 N ATOM 134 CA LYS A 11 -4.253 -6.146 2.521 1.00 0.00 C ATOM 135 C LYS A 11 -4.889 -6.717 3.718 1.00 0.00 C ATOM 136 O LYS A 11 -4.271 -7.640 4.283 1.00 0.00 O ATOM 137 CB LYS A 11 -3.524 -7.155 1.593 1.00 0.00 C ATOM 138 CG LYS A 11 -3.253 -6.566 0.224 1.00 0.00 C ATOM 139 CD LYS A 11 -2.208 -7.403 -0.532 1.00 0.00 C ATOM 140 CE LYS A 11 -2.049 -6.851 -1.967 1.00 0.00 C ATOM 141 NZ LYS A 11 -1.276 -7.716 -2.888 1.00 0.00 N ATOM 0 H LYS A 11 -2.476 -5.124 2.987 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.021 -5.816 1.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.582 -7.456 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.130 -8.055 1.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.179 -6.527 -0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.899 -5.540 0.328 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.252 -7.369 -0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.517 -8.448 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.041 -6.690 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.563 -5.877 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.222 -7.266 -3.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.315 -7.851 -2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.747 -8.639 -2.975 1.00 0.00 H new ATOM 155 N GLY A 12 -6.043 -6.271 4.185 1.00 0.00 N ATOM 156 CA GLY A 12 -6.767 -7.133 5.166 1.00 0.00 C ATOM 157 C GLY A 12 -8.217 -7.222 4.683 1.00 0.00 C ATOM 158 O GLY A 12 -9.019 -7.339 5.593 1.00 0.00 O ATOM 0 H GLY A 12 -6.491 -5.388 3.939 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.315 -8.123 5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.718 -6.706 6.168 1.00 0.00 H new ATOM 162 N LYS A 13 -8.635 -7.217 3.343 1.00 0.00 N ATOM 163 CA LYS A 13 -10.079 -7.175 3.003 1.00 0.00 C ATOM 164 C LYS A 13 -10.157 -6.484 1.626 1.00 0.00 C ATOM 165 O LYS A 13 -10.752 -6.920 0.671 1.00 0.00 O ATOM 166 CB LYS A 13 -11.021 -6.562 4.064 1.00 0.00 C ATOM 167 CG LYS A 13 -10.824 -5.035 4.088 1.00 0.00 C ATOM 168 CD LYS A 13 -11.860 -4.327 3.193 1.00 0.00 C ATOM 169 CE LYS A 13 -11.544 -2.815 3.144 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.491 -2.051 2.287 1.00 0.00 N ATOM 0 H LYS A 13 -8.005 -7.241 2.541 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.469 -8.192 2.974 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.058 -6.804 3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.808 -6.984 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.913 -4.670 5.111 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.818 -4.790 3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.837 -4.748 2.188 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.865 -4.488 3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.571 -2.411 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.530 -2.673 2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.962 -1.367 1.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.003 -2.708 1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.171 -1.543 2.888 1.00 0.00 H new ATOM 184 N ASN A 14 -9.517 -5.263 1.624 1.00 0.00 N ATOM 185 CA ASN A 14 -9.432 -4.490 0.338 1.00 0.00 C ATOM 186 C ASN A 14 -8.244 -3.526 0.352 1.00 0.00 C ATOM 187 O ASN A 14 -7.842 -3.039 1.422 1.00 0.00 O ATOM 188 CB ASN A 14 -10.672 -3.614 0.107 1.00 0.00 C ATOM 189 CG ASN A 14 -10.554 -2.759 -1.168 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.326 -1.596 -1.117 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.707 -3.400 -2.372 1.00 0.00 N ATOM 0 H ASN A 14 -9.084 -4.822 2.435 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.336 -5.242 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.555 -4.249 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.818 -2.961 0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.625 -2.876 -3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.903 -4.401 -2.396 1.00 0.00 H new ATOM 198 N ALA A 15 -7.652 -3.218 -0.913 1.00 0.00 N ATOM 199 CA ALA A 15 -6.605 -2.242 -1.159 1.00 0.00 C ATOM 200 C ALA A 15 -5.503 -2.988 -1.816 1.00 0.00 C ATOM 201 O ALA A 15 -5.713 -4.179 -2.080 1.00 0.00 O ATOM 202 CB ALA A 15 -6.074 -1.430 0.030 1.00 0.00 C ATOM 0 H ALA A 15 -7.945 -3.691 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.052 -1.457 -1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.298 -0.746 -0.314 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.890 -0.860 0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.656 -2.107 0.775 1.00 0.00 H new ATOM 208 N ASN A 16 -4.255 -2.351 -2.101 1.00 0.00 N ATOM 209 CA ASN A 16 -3.117 -3.071 -2.655 1.00 0.00 C ATOM 210 C ASN A 16 -2.048 -2.058 -3.111 1.00 0.00 C ATOM 211 O ASN A 16 -1.053 -1.951 -2.395 1.00 0.00 O ATOM 212 CB ASN A 16 -3.546 -4.087 -3.807 1.00 0.00 C ATOM 213 CG ASN A 16 -2.366 -4.859 -4.443 1.00 0.00 C ATOM 214 OD1 ASN A 16 -1.010 -4.620 -4.114 1.00 0.00 O flip ATOM 215 ND2 ASN A 16 -2.601 -5.781 -5.232 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.079 -1.360 -1.937 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.681 -3.698 -1.877 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.256 -4.805 -3.397 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.067 -3.534 -4.588 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.563 -5.991 -5.499 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.833 -6.332 -5.616 1.00 0.00 H new ATOM 222 N PRO A 17 -2.068 -1.401 -4.374 1.00 0.00 N ATOM 223 CA PRO A 17 -0.871 -1.110 -5.112 1.00 0.00 C ATOM 224 C PRO A 17 0.234 -0.281 -4.548 1.00 0.00 C ATOM 225 O PRO A 17 0.741 -0.569 -3.461 1.00 0.00 O ATOM 226 CB PRO A 17 -1.427 -0.521 -6.426 1.00 0.00 C ATOM 227 CG PRO A 17 -2.623 -1.391 -6.638 1.00 0.00 C ATOM 228 CD PRO A 17 -3.245 -1.258 -5.228 1.00 0.00 C ATOM 0 HA PRO A 17 -0.299 -2.037 -5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.694 0.531 -6.327 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.713 -0.593 -7.246 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.279 -1.025 -7.428 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.361 -2.418 -6.891 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.739 -0.297 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.989 -2.031 -5.034 1.00 0.00 H new ATOM 236 N THR A 18 0.790 0.735 -5.397 1.00 0.00 N ATOM 237 CA THR A 18 2.098 1.218 -5.233 1.00 0.00 C ATOM 238 C THR A 18 2.205 2.007 -4.010 1.00 0.00 C ATOM 239 O THR A 18 1.233 2.131 -3.248 1.00 0.00 O ATOM 240 CB THR A 18 2.481 2.093 -6.468 1.00 0.00 C ATOM 241 OG1 THR A 18 2.387 1.337 -7.674 1.00 0.00 O ATOM 242 CG2 THR A 18 3.936 2.595 -6.322 1.00 0.00 C ATOM 0 H THR A 18 0.280 1.169 -6.166 1.00 0.00 H new ATOM 0 HA THR A 18 2.782 0.373 -5.155 1.00 0.00 H new ATOM 0 HB THR A 18 1.789 2.934 -6.512 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.629 1.904 -8.435 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.199 3.205 -7.186 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.025 3.193 -5.415 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.611 1.741 -6.262 1.00 0.00 H new ATOM 250 N CYS A 19 3.375 2.616 -3.722 1.00 0.00 N ATOM 251 CA CYS A 19 3.478 3.333 -2.569 1.00 0.00 C ATOM 252 C CYS A 19 2.841 4.610 -2.819 1.00 0.00 C ATOM 253 O CYS A 19 1.987 5.042 -2.038 1.00 0.00 O ATOM 254 CB CYS A 19 4.938 3.572 -2.284 1.00 0.00 C ATOM 255 SG CYS A 19 5.001 4.504 -0.766 1.00 0.00 S ATOM 0 H CYS A 19 4.213 2.589 -4.303 1.00 0.00 H new ATOM 0 HA CYS A 19 3.019 2.813 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.475 2.629 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.409 4.122 -3.099 1.00 0.00 H new ATOM 260 N ASP A 20 3.183 5.315 -3.939 1.00 0.00 N ATOM 261 CA ASP A 20 2.582 6.600 -4.096 1.00 0.00 C ATOM 262 C ASP A 20 3.550 7.647 -3.641 1.00 0.00 C ATOM 263 O ASP A 20 3.162 8.546 -2.876 1.00 0.00 O ATOM 264 CB ASP A 20 1.168 6.636 -3.394 1.00 0.00 C ATOM 265 CG ASP A 20 1.240 6.547 -1.931 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.223 7.062 -1.413 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.211 5.937 -1.432 1.00 0.00 O ATOM 0 H ASP A 20 3.824 5.015 -4.673 1.00 0.00 H new ATOM 0 HA ASP A 20 2.372 6.817 -5.143 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.657 7.559 -3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.562 5.812 -3.771 1.00 0.00 H new ATOM 272 N ASP A 21 4.829 7.656 -4.070 1.00 0.00 N ATOM 273 CA ASP A 21 5.860 8.597 -3.571 1.00 0.00 C ATOM 274 C ASP A 21 6.013 8.422 -2.094 1.00 0.00 C ATOM 275 O ASP A 21 5.493 7.468 -1.594 1.00 0.00 O ATOM 276 CB ASP A 21 5.512 10.033 -3.953 1.00 0.00 C ATOM 277 CG ASP A 21 6.727 10.803 -4.238 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.411 10.505 -5.272 1.00 0.00 O ATOM 279 OD2 ASP A 21 7.024 11.840 -3.492 1.00 0.00 O ATOM 0 H ASP A 21 5.180 7.009 -4.776 1.00 0.00 H new ATOM 0 HA ASP A 21 6.819 8.376 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.861 10.034 -4.827 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.958 10.506 -3.142 1.00 0.00 H new ATOM 284 N GLY A 22 6.701 9.281 -1.398 1.00 0.00 N ATOM 285 CA GLY A 22 6.873 9.091 0.045 1.00 0.00 C ATOM 286 C GLY A 22 5.583 8.584 0.722 1.00 0.00 C ATOM 287 O GLY A 22 5.615 7.485 1.173 1.00 0.00 O ATOM 0 H GLY A 22 7.152 10.112 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.679 8.379 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.174 10.034 0.501 1.00 0.00 H new ATOM 291 N VAL A 23 4.610 9.532 0.726 1.00 0.00 N ATOM 292 CA VAL A 23 3.374 9.317 1.457 1.00 0.00 C ATOM 293 C VAL A 23 2.845 7.912 1.014 1.00 0.00 C ATOM 294 O VAL A 23 2.978 7.493 -0.117 1.00 0.00 O ATOM 295 CB VAL A 23 2.268 10.392 1.522 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.575 10.729 0.130 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.174 10.064 2.563 1.00 0.00 C ATOM 0 H VAL A 23 4.671 10.426 0.238 1.00 0.00 H new ATOM 0 HA VAL A 23 3.660 9.392 2.506 1.00 0.00 H new ATOM 0 HB VAL A 23 2.814 11.283 1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.813 11.494 0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.325 11.095 -0.571 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.111 9.829 -0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.424 10.855 2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.701 9.116 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.624 9.990 3.553 1.00 0.00 H new ATOM 307 N CYS A 24 2.295 7.090 1.933 1.00 0.00 N ATOM 308 CA CYS A 24 1.749 5.762 1.582 1.00 0.00 C ATOM 309 C CYS A 24 0.428 5.489 2.313 1.00 0.00 C ATOM 310 O CYS A 24 0.131 6.318 3.143 1.00 0.00 O ATOM 311 CB CYS A 24 2.957 4.784 1.884 1.00 0.00 C ATOM 312 SG CYS A 24 3.135 4.753 3.732 1.00 0.00 S ATOM 0 H CYS A 24 2.217 7.323 2.923 1.00 0.00 H new ATOM 0 HA CYS A 24 1.438 5.644 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.759 3.786 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.873 5.136 1.409 1.00 0.00 H new ATOM 317 N ASN A 25 -0.255 4.355 2.071 1.00 0.00 N ATOM 318 CA ASN A 25 -1.509 3.918 2.766 1.00 0.00 C ATOM 319 C ASN A 25 -2.494 3.193 1.837 1.00 0.00 C ATOM 320 O ASN A 25 -2.049 2.705 0.787 1.00 0.00 O ATOM 321 CB ASN A 25 -2.143 5.346 3.100 1.00 0.00 C ATOM 322 CG ASN A 25 -1.637 6.098 4.310 1.00 0.00 C ATOM 323 OD1 ASN A 25 -1.045 5.498 5.132 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.895 7.407 4.369 1.00 0.00 N ATOM 0 H ASN A 25 0.050 3.686 1.365 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.315 3.233 3.591 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.997 5.985 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.218 5.211 3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.572 7.955 5.166 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.415 7.859 3.617 1.00 0.00 H new ATOM 331 N CYS A 26 -3.766 3.104 2.246 1.00 0.00 N ATOM 332 CA CYS A 26 -4.729 2.324 1.426 1.00 0.00 C ATOM 333 C CYS A 26 -5.563 3.325 0.573 1.00 0.00 C ATOM 334 O CYS A 26 -5.138 4.494 0.778 1.00 0.00 O ATOM 335 CB CYS A 26 -5.554 1.443 2.477 1.00 0.00 C ATOM 336 SG CYS A 26 -4.417 0.656 3.719 1.00 0.00 S ATOM 0 H CYS A 26 -4.147 3.532 3.090 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.285 1.644 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.282 2.070 2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.114 0.671 1.950 1.00 0.00 H new ATOM 341 N ASN A 27 -6.596 2.893 -0.239 1.00 0.00 N ATOM 342 CA ASN A 27 -7.311 3.892 -0.997 1.00 0.00 C ATOM 343 C ASN A 27 -7.881 3.271 -2.240 1.00 0.00 C ATOM 344 O ASN A 27 -9.059 3.521 -2.509 1.00 0.00 O ATOM 345 CB ASN A 27 -6.466 5.120 -1.370 1.00 0.00 C ATOM 346 CG ASN A 27 -5.460 4.771 -2.433 1.00 0.00 C ATOM 347 OD1 ASN A 27 -4.322 3.999 -2.111 1.00 0.00 O flip ATOM 348 ND2 ASN A 27 -5.693 5.070 -3.565 1.00 0.00 N flip ATOM 0 H ASN A 27 -6.905 1.928 -0.356 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.105 4.258 -0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.115 5.920 -1.726 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.952 5.496 -0.485 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.518 5.628 -3.786 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.067 4.768 -4.312 1.00 0.00 H new ATOM 355 N VAL A 28 -7.069 2.548 -3.004 1.00 0.00 N ATOM 356 CA VAL A 28 -7.607 1.946 -4.238 1.00 0.00 C ATOM 357 C VAL A 28 -7.949 3.137 -5.086 1.00 0.00 C ATOM 358 O VAL A 28 -7.377 4.251 -5.007 1.00 0.00 O ATOM 359 CB VAL A 28 -8.784 1.001 -3.984 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.335 -0.348 -3.426 1.00 0.00 C ATOM 361 CG2 VAL A 28 -9.945 1.526 -3.145 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.842 2.971 -6.009 1.00 0.00 O ATOM 0 H VAL A 28 -6.084 2.365 -2.813 1.00 0.00 H new ATOM 0 HA VAL A 28 -6.894 1.287 -4.732 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.189 0.896 -4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.206 -0.982 -3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.663 -0.830 -4.136 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.815 -0.196 -2.480 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.704 0.750 -3.048 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.582 1.804 -2.155 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.379 2.400 -3.631 1.00 0.00 H new